HMDB0066797 RDKit 3D TG(i-21:0/i-20:0/12:0) 170169 0 0 0 0 0 0 0 0999 V2000 -6.1542 -3.2978 4.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 -3.6835 3.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 -2.7966 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 -3.1199 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -4.5451 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -4.8699 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -6.3085 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 -6.7970 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 -5.9844 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 -6.0245 -3.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 -5.2431 -4.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -3.8229 -4.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -3.3831 -4.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9754 -2.9574 -4.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -1.6333 -3.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -1.2063 -2.6093 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5360 0.2236 -2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 0.7523 -1.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 1.0952 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 0.9319 -1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 1.6452 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 1.7540 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 0.4071 1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 0.4012 2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 0.8717 3.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 0.2740 4.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 0.4645 4.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -0.1772 5.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 0.1198 5.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 -0.4425 6.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -0.0219 6.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 -0.5327 7.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 0.0011 8.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 -0.4954 9.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -1.9726 9.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 -2.6822 10.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 -4.1718 10.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 -5.0057 10.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -4.8881 9.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 -6.4617 10.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -1.3846 -2.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -2.0525 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -2.5934 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -2.1599 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -1.8880 -3.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -0.5535 -4.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 0.6005 -3.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 1.8590 -4.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 3.1214 -3.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 4.3393 -4.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 5.5811 -3.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 6.8375 -4.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 7.0893 -5.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 7.1536 -6.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 8.2094 -6.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 8.1857 -7.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 6.9053 -7.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 6.4796 -6.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1737 5.1812 -6.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2819 5.2751 -7.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3197 6.3069 -6.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9565 3.9159 -7.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2642 -2.2249 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0595 -3.6744 3.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1301 -3.8914 5.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -4.7530 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 -3.6571 4.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6784 -2.8994 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6521 -1.7485 2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 -2.3858 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -2.9711 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 -5.2371 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 -4.6292 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -4.8018 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 -4.2077 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 -6.9873 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 -6.4357 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -7.8736 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -6.6345 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 -4.9443 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -6.4431 -3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -7.0546 -3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 -5.5814 -2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -5.7111 -5.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 -5.3178 -5.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 -0.9931 -4.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 -1.2760 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 -1.7697 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 0.1979 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 0.8917 -3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 2.6967 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 1.1337 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 2.1929 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 2.4438 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 0.1481 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -0.3540 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 -0.6272 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 1.0296 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 2.0142 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 0.7956 3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 0.8079 5.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -0.7810 4.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 1.5897 4.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 0.1933 3.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -1.2361 5.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 0.3809 6.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -0.3696 4.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 1.1999 5.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -1.5316 6.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 0.0106 7.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 -0.3441 5.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 1.1069 6.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9734 -0.3151 7.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 -1.6526 7.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 -0.4475 9.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 1.0898 8.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6457 -0.1155 9.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 -0.0651 10.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 -2.2084 10.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 -2.3726 8.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -2.3416 11.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -2.4241 9.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -4.3320 10.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0912 -4.5080 9.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 -4.8483 11.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 -3.9413 9.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -5.6961 10.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 -5.1755 8.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 -7.1065 10.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 -6.5255 9.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6066 -6.7831 11.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -3.1184 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -1.3778 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -2.6898 -4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 -1.9567 -3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -0.5335 -5.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 -0.3709 -4.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 0.5604 -4.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 0.5690 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 1.8644 -4.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 1.7670 -5.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 3.1030 -4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 3.1417 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 4.3090 -3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 4.2446 -5.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 5.5764 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 5.4969 -4.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 6.8819 -3.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 7.7170 -3.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 6.3061 -6.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 8.0415 -6.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 7.4284 -7.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 6.1679 -6.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 9.2066 -6.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 8.1808 -5.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 8.3734 -8.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 9.0244 -7.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 7.0781 -8.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 6.0835 -7.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 6.2696 -5.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0603 7.2634 -5.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5020 4.3636 -6.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 4.9358 -5.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8991 5.4499 -8.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5132 6.9965 -7.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0322 6.8735 -5.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2986 5.8223 -6.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 3.1095 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 3.9682 -6.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3071 3.6665 -8.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 16 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 15 86 1 0 15 87 1 0 16 88 1 1 17 89 1 0 17 90 1 0 21 91 1 0 21 92 1 0 22 93 1 0 22 94 1 0 23 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 39126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 40131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END